English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

5DU

Summary

Name:	2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Formula:	C17 H17 F3 N2 O3 S2
Formal charge:	0
Formula weight:	418.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
OpenEye OEToolkits	1.9.2	2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfanyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
InChI	InChI	1.03	InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1
InChIKey	InChI	1.03	HYCVHVOZJGSFTR-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23
SMILES	CACTVS	3.385	N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[CH]2CCc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F

222926

數據於2024-07-24公開中

PDB statistics

PDBj update info

Contact PDBj

numon